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Applications of Density Functional Theory to Chemical Reactivity

Applications of Density Functional Theory to Chemical Reactivity
Author: Mihai V. Putz
Publisher: Springer
Total Pages: 197
Release: 2013-01-18
Genre: Science
ISBN: 3642327532

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The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.


Chemical Reactivity Theory

Chemical Reactivity Theory
Author: Pratim Kumar Chattaraj
Publisher: CRC Press
Total Pages: 612
Release: 2009-02-23
Genre: Science
ISBN: 1420065440

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In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe


Density Functional Theory

Density Functional Theory
Author: Daniel Glossman-Mitnik
Publisher: BoD – Books on Demand
Total Pages: 332
Release: 2022-05-18
Genre: Science
ISBN: 1839698454

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Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.


Contributions Within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity

Contributions Within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity
Author: Mihai V. Putz
Publisher: Universal-Publishers
Total Pages: 181
Release: 2003
Genre: Science
ISBN: 1581121849

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In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.


Density Functional Theory

Density Functional Theory
Author: Daniel Glossman-Mitnik
Publisher: BoD – Books on Demand
Total Pages: 168
Release: 2019-01-30
Genre: Science
ISBN: 178985167X

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Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.


Density Functional Theory of Molecules, Clusters, and Solids

Density Functional Theory of Molecules, Clusters, and Solids
Author: D.E. Ellis
Publisher: Springer Science & Business Media
Total Pages: 321
Release: 2012-12-06
Genre: Science
ISBN: 9401104875

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Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.


Conceptual Density Functional Theory and Its Application in the Chemical Domain

Conceptual Density Functional Theory and Its Application in the Chemical Domain
Author: Nazmul Islam
Publisher: CRC Press
Total Pages: 404
Release: 2018-06-13
Genre: Mathematics
ISBN: 1351360248

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In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.


Density Functional Calculations

Density Functional Calculations
Author: Gang Yang
Publisher: BoD – Books on Demand
Total Pages: 274
Release: 2018-05-16
Genre: Science
ISBN: 1789231329

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Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.


Chemical Reactivity in Confined Systems

Chemical Reactivity in Confined Systems
Author: Pratim Kumar Chattaraj
Publisher: John Wiley & Sons
Total Pages: 451
Release: 2021-08-23
Genre: Science
ISBN: 1119684021

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An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.


Density Functional Theory Calculations

Density Functional Theory Calculations
Author: Sergio Ricardo De Lazaro
Publisher: BoD – Books on Demand
Total Pages: 120
Release: 2021-02-03
Genre: Science
ISBN: 183881082X

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This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.